Computer simulation of direct chemical kinetics tasks

A new technology for the simulation of physico-chemical processes in a reactive medium is proposed, which allows optimizing and adjusting kinetic schemes of chemical reactions. To implement the technology, a ChemPAK software tool, which is used to solve the primal problems of chemical kinetics, was developed. The proposed technological solution has proved to be efficient in a series of studies. The schemes presented in the literature for the gas-phase pyrolysis of ethane and the Butlerov reaction of organic synthesis of sugars were considered along with their modifications. A high precision solver gives the possibility to the user to simulate kinetics schemes with a high stiff value of ODE.